6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-[2-(methylamino)phenyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one

C32H36ClN7O2 — CID 153292583

About 6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-[2-(methylamino)phenyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one

6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-[2-(methylamino)phenyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 153292583) has the molecular formula C32H36ClN7O2 and a molecular weight of 586.14 g/mol. Its IUPAC name is 6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-[2-(methylamino)phenyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-[2-(methylamino)phenyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 153292583
• Molecular Formula: C32H36ClN7O2
• Molecular Weight: 586.14 g/mol
• Exact Mass: 585.26
• IUPAC Name: 6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-[2-(methylamino)phenyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
• SMILES: C=CC(=O)N1CC(C)N(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4ccccc4NC)c(Cl)cc23)CC1C
• InChI: InChI=1S/C32H36ClN7O2/c1-8-26(41)38-16-21(6)39(17-20(38)5)30-23-15-24(33)28(22-11-9-10-12-25(22)34-7)36-31(23)40(32(42)37-30)29-19(4)13-14-35-27(29)18(2)3/h8-15,18,20-21,34H,1,16-17H2,2-7H3
• InChIKey: IOBINCOUSUKLRO-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 96.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.14
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-[2-(methylamino)phenyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one?

The IUPAC name of 6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-[2-(methylamino)phenyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one (CID 153292583) is 6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-[2-(methylamino)phenyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one.

What is the SMILES notation for 6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-[2-(methylamino)phenyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one?

The canonical SMILES for 6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-[2-(methylamino)phenyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1CC(C)N(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4ccccc4NC)c(Cl)cc23)CC1C.

What is the InChIKey of 6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-[2-(methylamino)phenyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one?

The InChIKey is IOBINCOUSUKLRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36ClN7O2/c1-8-26(41)38-16-21(6)39(17-20(38)5)30-23-15-24(33)28(22-11-9-10-12-25(22)34-7)36-31(23)40(32(42)37-30)29-19(4)13-14-35-27(29)18(2)3/h8-15,18,20-21,34H,1,16-17H2,2-7H3.

What are the key properties of 6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-[2-(methylamino)phenyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one?

6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-[2-(methylamino)phenyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 586.14 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-[2-(methylamino)phenyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 153292583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).